Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials.

Autor: Almeida NMS; Michigan State University, Department of Chemistry, East Lansing, MI 48864, USA. akwilson@msu.edu., Welch BK; Michigan State University, Department of Chemistry, East Lansing, MI 48864, USA. akwilson@msu.edu., North SC; Michigan State University, Department of Chemistry, East Lansing, MI 48864, USA. akwilson@msu.edu., Wilson AK; Michigan State University, Department of Chemistry, East Lansing, MI 48864, USA. akwilson@msu.edu.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Mar 27; Vol. 26 (13), pp. 10427-10438. Date of Electronic Publication: 2024 Mar 27.

Nitrene transfer from a sterically confined copper nitrenoid dipyrrin complex.

Autor: Carsch KM; Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA betley@chemistry.harvard.edu., North SC; Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Denton TX 76203 USA., DiMucci IM; Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University Ithaca New York 14853 USA., Iliescu A; Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA betley@chemistry.harvard.edu., Vojáčková P; Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA betley@chemistry.harvard.edu., Khazanov T; Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University Ithaca New York 14853 USA., Zheng SL; Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA betley@chemistry.harvard.edu., Cundari TR; Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Denton TX 76203 USA., Lancaster KM; Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University Ithaca New York 14853 USA., Betley TA; Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA betley@chemistry.harvard.edu.

Publikováno v: Chemical science [Chem Sci] 2023 Sep 26; Vol. 14 (39), pp. 10847-10860. Date of Electronic Publication: 2023 Sep 26 (Print Publication: 2023).

Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species.

Autor: North SC; Department of Chemistry, Michigan State University, East Lansing, MI, United States., Jorgensen KR; Department of Biology and Chemistry, Texas A&M International University, Laredo, TX, United States., Pricetolstoy J; Department of Chemistry, Michigan State University, East Lansing, MI, United States., Wilson AK; Department of Chemistry, Michigan State University, East Lansing, MI, United States.

Publikováno v: Frontiers in chemistry [Front Chem] 2023 Apr 19; Vol. 11, pp. 1152500. Date of Electronic Publication: 2023 Apr 19 (Print Publication: 2023).

Multireference Wavefunction-Based Investigation of the Ground and Excited States of LrF and LrO.

Autor: North SC; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Almeida NMS; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Melin TRL; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Wilson AK; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2023 Jan 12; Vol. 127 (1), pp. 107-121. Date of Electronic Publication: 2023 Jan 03.

Ab Initio Composite Approaches for Heavy Element Energetics: Ionization Potentials for the Actinide Series of Elements.

Autor: North SC; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States., Wilson AK; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2022 May 19; Vol. 126 (19), pp. 3027-3042. Date of Electronic Publication: 2022 Apr 15.